Navigation

HEAS Data Platform · Materials Science Database

AcCeGeIr

Alexandria ALEX

Alex-ID: agm005209050 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcCeGeIr
Alex-ID
agm005209050
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
234.63
ų
Cell a
4.7638
Å
Cell b
4.7638
Å
Cell c
10.3392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeGeIr
Ac
2.00 · 25.0%
Ce
2.00 · 25.0%
Ge
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2525
eV/atom
Formation energy
-0.5298
eV/atom
Corrected total energy
-51.2793
eV
Raw total energy
-51.2793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
13.4719
Total magnetisation
0.8762
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

CeGeIr Ac4Ge3 CeIr

Computed at

2022-07-10 12:31:15.785782

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005209050).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005209050
data_agm005209050
_cell_length_a     4.76377
_cell_length_b     4.76377
_cell_length_c     10.33920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.63229
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.00000 0.50000 0.82943 1.00000
  Ac2 Ac 0.50000 0.00000 0.17057 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.87539 1.00000
  Ge2 Ge 0.00000 0.50000 0.12461 1.00000
  Ir1 Ir 0.00000 0.50000 0.35736 1.00000
  Ir2 Ir 0.50000 0.00000 0.64264 1.00000
Get direct link